1-(2-hydroxyethyl)-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 860423
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(C(=O)N2CC(CN(CC2)CCO)O)c2oc(cc2ccc1)C
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C17H22N2O4/c1-12-9-13-3-2-4-15(16(13)23-12)17(22)19-6-5-18(7-8-20)10-14(21)11-19/h2-4,9,14,20-21H,5-8,10-11H2,1H3
• InChIKey: JQVKUWMXHRZNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(2-hydroxyethyl)-4-(2-methyl-1-benzofuran-7-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(2-hydroxyethyl)-4-[(2-methyl-1-benzofuran-7-yl)carbonyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6967202
• LogD (pH = 7.4): -0.123367295
• Log P: 0.15660559
• Molar Refractivity: 87.2255 cm^3
• Polarizability: 34.237057 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -1.86
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3